2-(4-acetylphenyl)-1,2-benzoselenazol-3-one

C15H11NO2Se — CID 166635612

IUPAC2-(4-acetylphenyl)-1,2-benzoselenazol-3-one
SMILESCC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO2Se/c1-10(17)11-6-8-12(9-7-11)16-15(18)13-4-2-3-5-14(13)19-16/h2-9H,1H3
InChIKeyXNMFPWOOGDTRGB-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.25
Rot. Bonds2

About 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one

2-(4-acetylphenyl)-1,2-benzoselenazol-3-one (PubChem CID 166635612) has the molecular formula C15H11NO2Se and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-(4-acetylphenyl)-1,2-benzoselenazol-3-one
PubChem CID166635612
Molecular FormulaC15H11NO2Se
Molecular Weight316.22 g/mol
Exact Mass317.00
IUPAC Name2-(4-acetylphenyl)-1,2-benzoselenazol-3-one
SMILESCC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C15H11NO2Se/c1-10(17)11-6-8-12(9-7-11)16-15(18)13-4-2-3-5-14(13)19-16/h2-9H,1H3
InChIKeyXNMFPWOOGDTRGB-UHFFFAOYSA-N
XLogP2.25
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one?
The IUPAC name of 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one (CID 166635612) is 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one is CC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one?
The InChIKey is XNMFPWOOGDTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2Se/c1-10(17)11-6-8-12(9-7-11)16-15(18)13-4-2-3-5-14(13)19-16/h2-9H,1H3.
What are the key properties of 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one?
2-(4-acetylphenyl)-1,2-benzoselenazol-3-one has a molecular weight of 316.22 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-1,2-benzoselenazol-3-one is sourced from PubChem (CID 166635612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).